Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3750 |
3750 |
103.42 |
95.60 |
0.17 |
0.29 |
2 |
A' |
1168 |
1168 |
47.37 |
6.24 |
0.34 |
0.51 |
3 |
A' |
820 |
820 |
61.00 |
17.62 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2868.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2868.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.